tert-butyl carbamate;5,6-difluoro-2-(4-fluoropiperidin-1-yl)-1H-benzimidazole

C17H23F3N4O2 — CID 155710043

IUPACtert-butyl carbamate;5,6-difluoro-2-(4-fluoropiperidin-1-yl)-1H-benzimidazole
SMILESCC(C)(C)OC(N)=O.Fc1cc2nc(N3CCC(F)CC3)[nH]c2cc1F
InChIInChI=1S/C12H12F3N3.C5H11NO2/c13-7-1-3-18(4-2-7)12-16-10-5-8(14)9(15)6-11(10)17-12;1-5(2,3)8-4(6)7/h5-7H,1-4H2,(H,16,17);1-3H3,(H2,6,7)
InChIKeyFYUDBNMCRHFCLI-UHFFFAOYSA-N
MW372.39 g/mol
LogP3.66
Rot. Bonds1

About tert-butyl carbamate;5,6-difluoro-2-(4-fluoropiperidin-1-yl)-1H-benzimidazole

tert-butyl carbamate;5,6-difluoro-2-(4-fluoropiperidin-1-yl)-1H-benzimidazole (PubChem CID 155710043) has the molecular formula C17H23F3N4O2 and a molecular weight of 372.39 g/mol. Its IUPAC name is tert-butyl carbamate;5,6-difluoro-2-(4-fluoropiperidin-1-yl)-1H-benzimidazole.

Molecular Properties

Compound Nametert-butyl carbamate;5,6-difluoro-2-(4-fluoropiperidin-1-yl)-1H-benzimidazole
PubChem CID155710043
Molecular FormulaC17H23F3N4O2
Molecular Weight372.39 g/mol
Exact Mass372.18
IUPAC Nametert-butyl carbamate;5,6-difluoro-2-(4-fluoropiperidin-1-yl)-1H-benzimidazole
SMILESCC(C)(C)OC(N)=O.Fc1cc2nc(N3CCC(F)CC3)[nH]c2cc1F
InChIInChI=1S/C12H12F3N3.C5H11NO2/c13-7-1-3-18(4-2-7)12-16-10-5-8(14)9(15)6-11(10)17-12;1-5(2,3)8-4(6)7/h5-7H,1-4H2,(H,16,17);1-3H3,(H2,6,7)
InChIKeyFYUDBNMCRHFCLI-UHFFFAOYSA-N
XLogP3.66
TPSA84.24 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.39
LogP ≤ 53.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

[(3R,4S)-1-(5,6-difluoro-1H-benzimidazol-2-yl)-4-fluoropiperidin-3-yl]carbamic acid
CID 155143060
tert-butyl 2-[(5,6-difluoro-1H-benzimidazol-2-yl)methyl]piperidine-1-carboxylate
CID 66968258
ethyl 1-(5-chloro-6-methyl-1H-benzimidazol-2-yl)piperidine-4-carboxylate
CID 70654030
tert-butyl N-[(3R,4R)-1-(4,6-difluoro-1H-benzimidazol-2-yl)-4-fluoropiperidin-3-yl]carbamate
CID 155154580
tert-butyl 4-[2-(5,6-difluoro-1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-3-oxo-1H-pyrazol-5-yl]piperidine-1-carboxylate
CID 146569098
1-(6-fluoro-1H-benzimidazol-2-yl)piperidine-4-carboxylic acid
CID 84614259
tert-butyl N-[(1R)-1-(5,6-difluoro-1H-benzimidazol-2-yl)ethyl]carbamate
CID 70920856
1-(6-methyl-1H-benzimidazol-2-yl)piperidine-4-carboxylic acid
CID 3556705
tert-butyl carbamate;1,4-diazabicyclo[2.2.2]octane
CID 130276490
[(3R,4R)-1-(4,6-difluoro-1H-benzimidazol-2-yl)-4-fluoropiperidin-3-yl] carbamate
CID 175310335
tert-butyl N-[(3R)-1-(6-chloro-1H-benzimidazol-2-yl)-4,4-difluoropiperidin-3-yl]carbamate
CID 155154614
tert-butyl N-[1-(1H-benzimidazol-2-yl)pyrrolidin-3-yl]carbamate
CID 71632096

Frequently Asked Questions

What is the IUPAC name of tert-butyl carbamate;5,6-difluoro-2-(4-fluoropiperidin-1-yl)-1H-benzimidazole?
The IUPAC name of tert-butyl carbamate;5,6-difluoro-2-(4-fluoropiperidin-1-yl)-1H-benzimidazole (CID 155710043) is tert-butyl carbamate;5,6-difluoro-2-(4-fluoropiperidin-1-yl)-1H-benzimidazole.
What is the SMILES notation for tert-butyl carbamate;5,6-difluoro-2-(4-fluoropiperidin-1-yl)-1H-benzimidazole?
The canonical SMILES for tert-butyl carbamate;5,6-difluoro-2-(4-fluoropiperidin-1-yl)-1H-benzimidazole is CC(C)(C)OC(N)=O.Fc1cc2nc(N3CCC(F)CC3)[nH]c2cc1F.
What is the InChIKey of tert-butyl carbamate;5,6-difluoro-2-(4-fluoropiperidin-1-yl)-1H-benzimidazole?
The InChIKey is FYUDBNMCRHFCLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12F3N3.C5H11NO2/c13-7-1-3-18(4-2-7)12-16-10-5-8(14)9(15)6-11(10)17-12;1-5(2,3)8-4(6)7/h5-7H,1-4H2,(H,16,17);1-3H3,(H2,6,7).
What are the key properties of tert-butyl carbamate;5,6-difluoro-2-(4-fluoropiperidin-1-yl)-1H-benzimidazole?
tert-butyl carbamate;5,6-difluoro-2-(4-fluoropiperidin-1-yl)-1H-benzimidazole has a molecular weight of 372.39 g/mol, XLogP of 3.66, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl carbamate;5,6-difluoro-2-(4-fluoropiperidin-1-yl)-1H-benzimidazole is sourced from PubChem (CID 155710043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).